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Annual reports in computational chemistry. Volume 3

Author: David Charles Spellmeyer; Ralph A Wheeler; American Chemical Society. Division of Computers in Chemistry.
Publisher: Amsterdam ; Boston : Elsevier, 2007.
Edition/Format:   eBook : Document : English : 1st edView all editions and formats
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Genre/Form: Electronic books
Additional Physical Format: Print version:
Annual reports in computational chemistry. Volume 3.
Amsterdam ; Boston : Elsevier, 2007
(OCoLC)166362167
Material Type: Document, Internet resource
Document Type: Internet Resource, Computer File
All Authors / Contributors: David Charles Spellmeyer; Ralph A Wheeler; American Chemical Society. Division of Computers in Chemistry.
ISBN: 9780080552774 0080552773
OCLC Number: 182729831
Notes: "Sponsored by the Division of Computers in Chemistry of the American Chemical Society"--Cover.
Description: 1 online resource (xiii, 240 pages) : illustrations
Contents: Simulation Methodologies; ; Chapter 1 Molecular Simulations of pH-Mediated Biological Processes; Chapter 2 Extending Atomistic Time Scale Simulations by Optimization of the Action; Chapter 3 Fishing for Functional Motions with Elastic Network Models; Chapter 4 Alchemical Free Energy Calculations: Ready for Prime Time?; ; Biological and Biophysical; ; Chapter 5 Linear Quantitative Structure-Activity Relationships for the Interaction of Small Molecules with Human Cytochrome P450 Isoenzymes; ; Chemical Education; ; Chapter 6 Observations on Crystallographic Education; Chapter 7 Achieving a Holistic Web in the Chemistry Curriculum; ; Materials and Polymers; ; Chapter 8 The Role of Long-time Correlation in Dissipative Adsorbate Dynamics on Metal Surfaces; ; Quantum Chemistry; ; Chapter 9 An Active Database Approach to Complete Rotational-Vibrational Spectra of Small Molecules; Chapter 10 The Effective Fragment Potential: A General Method for Predicting Intermolecular Interactions; Chapter 11 Gaussian Basis Sets Exhibiting Systematic Convergence to the Complete Basis Set Limit; ; Emerging Technologies; ; Chapter 12 Principles of G-Protein Coupled Receptor Modeling for Drug Discovery
Responsibility: edited by David C. Spellmeyer, Ralph A. Wheeler.

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